gauravsdeshmukh / ChemGCN
ChemGCN is a graph convolutional network to predict water solubilities of small molecules.
☆25Updated last year
Alternatives and similar repositories for ChemGCN:
Users that are interested in ChemGCN are comparing it to the libraries listed below
- polyGNN is a Python library to automate ML model training for polymer informatics.☆37Updated last month
- ☆25Updated last year
- Graph Learning over Macromolecule Representations☆21Updated 2 years ago
- ☆25Updated 6 months ago
- ☆38Updated 2 weeks ago
- code for Zagidullin et al 2021 "Comparative analysis of molecular fingerprints in prediction of drug combination effects"☆16Updated 2 years ago
- Large Language Model for Catalyst Property Prediction☆24Updated last year
- AI4Chem is a code to test the ability of large language models (ChatGPT) to comprehend Chemistry.☆22Updated 2 years ago
- ☆21Updated last year
- A web app and Python API for multi-modal RAG framework to ground LLMs on high-fidelity materials informatics. An agentic materials scient…☆75Updated 5 months ago
- ☆81Updated last year
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆26Updated last year
- A repository for the LLM-Prop implementation☆34Updated 11 months ago
- Chemical representation learning paper in Digital Discovery☆59Updated 10 months ago
- FS-GNNTR: Few-shot Learning with Transformers via Graph Embeddings for Molecular Property Prediction☆19Updated last week
- polyBERT: A chemical language model to enable fully machine-driven ultrafast polymer informatics☆50Updated 6 months ago
- Code for generation and benchmarks of the Multimodal Spectroscopic Dataset☆36Updated last month
- Chemist AI Agent for Developing Materials Datasets with Natural Language Prompts☆48Updated 4 months ago
- DeepMol: A Machine and Deep Learning Framework for Computational Chemistry☆139Updated last week
- ☆25Updated 10 months ago
- Language-interfaced fine-tuning for chemistry☆38Updated last year
- An atom-bond transformer-based message passing neural network for molecular property prediction.☆36Updated 2 years ago
- Quantifying Pairwise Chemical Similarity for Polymers☆13Updated last year
- The official repository for the book "Machine Learning for Drug Discovery" (Manning Publications)☆33Updated this week
- ☆54Updated last week
- Toolkit for Chemical Reaction Extraction from Scientific Literature (JCIM 2021)☆73Updated 3 years ago
- Machine learning predictions of bond dissociation energy☆58Updated 6 months ago
- Downloads USPTO patents and finds molecules related to keyword queries☆58Updated last year
- Python program for modelling and simulating polymers.☆34Updated this week
- A DGL implementation of "Directional Message Passing for Molecular Graphs" (ICLR 2020).☆21Updated last year